Chemical Characterization, DNA‐Damage Protection, Antiproliferative Activity and in Silico Studies of the Essential Oils from Perralderia coronopifolia Coss.

In this study, for the first time, we analyzed the chemical composition of essential oils (EOs) steam‐distilled from the flowers and leaves of Perralderia coronopifolia by GC‐FID/MS. The objective was to explore new anticancer and antioxidant bioactive substances and understand their mechanisms of action through the use of plant‐derived natural products. The major chemical components characterizing the EOs were cis‐chrysanthenyl acetate 1, 6‐oxocyclonerolidol 2, cis‐8‐acetoxychrysanthenyl acetate 3, and 6α‐hydroxycyclonerolidol 4, respectively. Furthermore, the EOs inhibited cell proliferation in HeLa (human cervix carcinoma) and PC3 (human prostate cancer) cells and protected plasmid DNA from oxidative damage caused by UV‐photolyzed H2O2. Employing a molecular docking study, we elucidated the main compounds′ inhibition mechanisms. Consequently, the antitumor activity could be related to the inhibitory property of compound 3 against CDC25B phosphatase. The evaluation of ADMET (absorption, distribution, metabolism, excretion, and toxicity) properties and the density functional theory (DFT) calculations of the major compounds, especially compound 3, offer potential insights for designing and developing new cancer drug candidates. In conclusion, our study provides a framework for future research and development in the field by establishing a scientific foundation for the use of Perralderia coronopifolia essential oils as a prospective source of antioxidant and anticancer agents.